N,N-diethyl-1-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 484867
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nnn(c1)CC1CN(Cc2cocc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1cocc1)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)18(24)17-13-23(20-19-17)12-15-6-5-8-21(10-15)11-16-7-9-25-14-16/h7,9,13-15H,3-6,8,10-12H2,1-2H3
• InChIKey: MYKJHVFUJPJFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(3-furylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0034128
• LogD (pH = 7.4): 0.75848615
• Log P: 1.811371
• 摩尔折射率: 108.6117 cm^3
• 极化性: 36.554573 Å^3
• 极化表面积: 67.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.55
• 极化表面积: 67.4 Å^2